GENERAL INFO

Title: 000219537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.792469377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4759 -4.0245 -0.5004 4.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3146 -94.6385 -90.0762 -8.3491 4.1111 0.8598

JOB |

Energies

Energy Value Units
SCF Done: -671.792470846 Eh
Zero-point correction 0.267267 Eh
Thermal correction to Energy 0.282296 Eh
Thermal correction to Enthalpy 0.283240 Eh
Thermal correction to Gibbs Free Energy 0.222634 Eh
Sum of electronic and zero-point Energies -671.525204 Eh
Sum of electronic and thermal Energies -671.510175 Eh
Sum of electronic and thermal Enthalpies -671.509231 Eh
Sum of electronic and thermal Free Energies -671.569837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5397 -4.0279 -0.3969 4.0832

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0997 -94.2753 -90.1943 8.0597 6.6448 -1.2421

Report data Creative Commons License
This HTML file Creative Commons License